N-(4-acetamidophenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase编号: 213774
• 分子式: C26H24N2O5
• 平均质量: 444.47916
• 单一同位素质量: 444.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H24N2O5/c1-14-19-11-21-18-5-3-4-6-22(18)32-24(21)13-23(19)33-26(31)20(14)12-25(30)28-17-9-7-16(8-10-17)27-15(2)29/h7-11,13H,3-6,12H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: SZJAASFWELQQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetamidophenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC传统名: N-(4-acetamidophenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

登记号

• PubChem SID: 164269684
• PubChem CID: 4868914

理论计算性质

• Acid pKa: 10.945345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6501136
• LogD (pH = 7.4): 3.6499915
• Log P: 3.6501153
• 摩尔折射率: 125.9492 cm^3
• 极化性: 47.747665 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds